ChemSpider 2D Image | 2,3-dimethyl-4-thiaoctane | C9H20S

2,3-dimethyl-4-thiaoctane

  • Molecular FormulaC9H20S
  • Average mass160.320 Da
  • Monoisotopic mass160.128571 Da
  • ChemSpider ID458027

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(Butylsulfanyl)-3-methylbutan [German] [ACD/IUPAC Name]
2-(Butylsulfanyl)-3-methylbutane [ACD/IUPAC Name]
2-(Butylsulfanyl)-3-méthylbutane [French] [ACD/IUPAC Name]
2,3-dimethyl-4-thiaoctane
Butane, 2-(butylthio)-3-methyl- [ACD/Index Name]
66481-80-9 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 192.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 61.6±10.8 °C
Index of Refraction: 1.451
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 820.92
ACD/KOC (pH 5.5): 4242.86
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 820.92
ACD/KOC (pH 7.4): 4242.86
Polar Surface Area: 25 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 191.8±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.33
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.221 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.254E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -0.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7797
   Biowin2 (Non-Linear Model)     :   0.9293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1432  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8855  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2837
   Biowin6 (MITI Non-Linear Model):   0.2817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0537
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9498
     BioHC Half-Life (days)     :   8.9086

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  125 Pa (0.94 mm Hg)
  Log Koa (Koawin est  ): 4.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-008 
       Octanol/air (Koa) model:  1.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.65E-007 
       Mackay model           :  1.91E-006 
       Octanol/air (Koa) model:  1.36E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8903 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.39E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1295
      Log Koc:  3.112 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.542 (BCF = 348)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.00571 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.422  hours
    Half-Life from Model Lake :      121.7  hours   (5.07 days)

 Removal In Wastewater Treatment:
    Total removal:              77.42  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    29.74  percent
    Total to Air:               47.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.32            7.36         1000       
   Water     16.4            360          1000       
   Soil      78.9            720          1000       
   Sediment  3.31            3.24e+003    0          
     Persistence Time: 381 hr




                    

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